2-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl-propylamino]-N-propylacetamide

C17H25F2N3O2 — CID 94648381

IUPAC2-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl-propylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(CCC)C(=O)N[C@@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C17H25F2N3O2/c1-4-8-20-16(23)11-22(9-5-2)17(24)21-12(3)13-6-7-14(18)15(19)10-13/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,23)(H,21,24)/t12-/m0/s1
InChIKeyWQBRUFVAPDABCD-LBPRGKRZSA-N
MW341.40 g/mol
LogP2.97
Rot. Bonds8

About 2-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl-propylamino]-N-propylacetamide

2-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl-propylamino]-N-propylacetamide (PubChem CID 94648381) has the molecular formula C17H25F2N3O2 and a molecular weight of 341.40 g/mol. Its IUPAC name is 2-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl-propylamino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl-propylamino]-N-propylacetamide
PubChem CID94648381
Molecular FormulaC17H25F2N3O2
Molecular Weight341.40 g/mol
Exact Mass341.19
IUPAC Name2-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl-propylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(CCC)C(=O)N[C@@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C17H25F2N3O2/c1-4-8-20-16(23)11-22(9-5-2)17(24)21-12(3)13-6-7-14(18)15(19)10-13/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,23)(H,21,24)/t12-/m0/s1
InChIKeyWQBRUFVAPDABCD-LBPRGKRZSA-N
XLogP2.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3,4-difluorophenyl)ethyl]butanamide
CID 60630405
2-[1-(3,4-difluorophenyl)ethylamino]-N-propylpropanamide
CID 43226787
2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-N-(propylcarbamoyl)acetamide
CID 9375772
3-[1-(4-chlorophenyl)ethyl]-1-(2-hydroxyethyl)-1-propylurea
CID 110894919
N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide
CID 78778452
2-[1-(3,4-difluorophenyl)ethyl-methylamino]-N-(propylcarbamoyl)acetamide
CID 46620951
N-[1-(3,4-difluorophenyl)ethyl]-2-ethylbutanamide
CID 78778244
N-[1-(3,4-difluorophenyl)ethyl]-3-(propan-2-ylamino)propanamide
CID 54924909
N-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-4-fluorobenzamide
CID 41176986
3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 110904151
2-(tert-butylamino)-N-[1-(3,4-difluorophenyl)ethyl]acetamide
CID 47839633
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea
CID 51650211

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl-propylamino]-N-propylacetamide?
The IUPAC name of 2-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl-propylamino]-N-propylacetamide (CID 94648381) is 2-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl-propylamino]-N-propylacetamide.
What is the SMILES notation for 2-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl-propylamino]-N-propylacetamide?
The canonical SMILES for 2-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl-propylamino]-N-propylacetamide is CCCNC(=O)CN(CCC)C(=O)N[C@@H](C)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl-propylamino]-N-propylacetamide?
The InChIKey is WQBRUFVAPDABCD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25F2N3O2/c1-4-8-20-16(23)11-22(9-5-2)17(24)21-12(3)13-6-7-14(18)15(19)10-13/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,23)(H,21,24)/t12-/m0/s1.
What are the key properties of 2-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl-propylamino]-N-propylacetamide?
2-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl-propylamino]-N-propylacetamide has a molecular weight of 341.40 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl-propylamino]-N-propylacetamide is sourced from PubChem (CID 94648381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).